[phenixbb] Real space refinment keeps messing up my taxol conformation
pafonine at lbl.gov
Mon Jul 15 09:59:46 PDT 2019
> I used elbow to generate restraints for taxol using chemical
> componenet and sdf file. I posted before to the list and Oleg was kind
> enough to provide restraints generated by readyset. No matter what
> restraints I use, the taxol is messed up!
> The other thing is, the refinement keeps breaking the peptide bond at
> a specific location! I would like to send some files to someone
> privately to investigate!
please send me files that show the issue:
- model before and after refinement, and tell what residue number in
what chain I need to look at;
- map file and ligand CIF.
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